[(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate

C14H16N4O4 — CID 68515338

IUPAC[(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccccn2)O1
InChIInChI=1S/C14H16N4O4/c1-11(19)20-6-12-7-21-14(22-12,8-18-10-15-9-17-18)13-4-2-3-5-16-13/h2-5,9-10,12H,6-8H2,1H3/t12-,14-/m1/s1
InChIKeyGHEQKIHBDFZMJZ-TZMCWYRMSA-N
MW304.31 g/mol
LogP0.50
Rot. Bonds5

About [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate

[(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 68515338) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate
PubChem CID68515338
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name[(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccccn2)O1
InChIInChI=1S/C14H16N4O4/c1-11(19)20-6-12-7-21-14(22-12,8-18-10-15-9-17-18)13-4-2-3-5-16-13/h2-5,9-10,12H,6-8H2,1H3/t12-,14-/m1/s1
InChIKeyGHEQKIHBDFZMJZ-TZMCWYRMSA-N
XLogP0.50
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate (CID 68515338) is [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate is CC(=O)OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccccn2)O1.
What is the InChIKey of [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is GHEQKIHBDFZMJZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-11(19)20-6-12-7-21-14(22-12,8-18-10-15-9-17-18)13-4-2-3-5-16-13/h2-5,9-10,12H,6-8H2,1H3/t12-,14-/m1/s1.
What are the key properties of [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate?
[(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 304.31 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-pyridin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 68515338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).